Detailed information for compound 1600511

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 322.467 | Formula: C20H22N2S
  • H donors: 0 H acceptors: 0 LogP: 4.52 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc2c(c1)N(CC13CCN(CC1)CC3)c1c(S2)cccc1
  • InChi: 1S/C20H22N2S/c1-3-7-18-16(5-1)22(17-6-2-4-8-19(17)23-18)15-20-9-12-21(13-10-20)14-11-20/h1-8H,9-15H2
  • InChiKey: FXKSIMKLXMWGEF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Histamine H1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus alpha 1A adrenergic receptor Histamine H1 receptor   488 aa 455 aa 19.1 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H1 receptor   488 aa 455 aa 25.5 %
Echinococcus multilocularis alpha 1A adrenergic receptor Histamine H1 receptor   488 aa 454 aa 19.4 %
Echinococcus multilocularis biogenic amine (5HT) receptor Histamine H1 receptor   488 aa 485 aa 26.4 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 498 aa 26.1 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H1 receptor   488 aa 484 aa 26.9 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Histamine H1 receptor   488 aa 488 aa 26.6 %
Echinococcus multilocularis serotonin receptor Histamine H1 receptor   488 aa 450 aa 26.0 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 471 aa 24.8 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Histamine H1 receptor   488 aa 482 aa 25.1 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Histamine H1 receptor   488 aa 470 aa 26.0 %
Schistosoma japonicum Octopamine receptor, putative Histamine H1 receptor   488 aa 472 aa 25.8 %
Schistosoma mansoni biogenic amine receptor Histamine H1 receptor   488 aa 487 aa 25.5 %
Loa Loa (eye worm) TYRA-2 protein Histamine H1 receptor   488 aa 489 aa 23.7 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Histamine H1 receptor   488 aa 463 aa 26.6 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Histamine H1 receptor   488 aa 486 aa 26.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major acetyl-CoA carboxylase, putative 0.4022 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.291 0.6669 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.4022 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.4022 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1532 0.2536 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.249 0.5408 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1532 0.2536 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0686 0 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.3881 0.9578 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1532 0.2536 0.5
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1532 0.2536 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.4022 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1532 0.2536 0.1741
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0686 0 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.4022 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.291 0.6669 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1532 0.2536 0.1741
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1532 0.2536 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.4022 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1532 0.2536 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1532 0.2536 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.1532 0.2536 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.3881 0.9578 0.5
Chlamydia trachomatis biotin carboxylase 0.1391 0.2114 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21.8 uM Inhibition of Trypanosoma cruzi Trypanothione reductase ChEMBL. 19296695
IC50 (binding) = 54.3 uM Inhibition of Trypanosoma brucei Trypanothione reductase ChEMBL. 19296695
Ki (binding) = -9 Inhibition of [3H]-mepyramine binding with histamine H1 receptor in guinea pig cerebellum membranes ChEMBL. 7650688
Ki (binding) = -8 Inhibition of [3H]-mepyramine binding with histamine H1 receptor in guinea pig cerebellum membranes after 30 min ChEMBL. 7650688
pED50 (binding) = 7.2 Potency of the compound was determined against histamine H1 receptor on guinea pig ileum ChEMBL. 7650688
Permeability (ADMET) BBB penetration classification ChEMBL. 10841799

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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